[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate

C31H38O17 — CID 154828245

About [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate (PubChem CID 154828245) has the molecular formula C31H38O17 and a molecular weight of 682.63 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate
• PubChem CID: 154828245
• Molecular Formula: C31H38O17
• Molecular Weight: 682.63 g/mol
• Exact Mass: 682.21
• IUPAC Name: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
• InChI: InChI=1S/C31H38O17/c1-41-18-10-15(11-19(42-2)27(18)43-3)4-9-22(35)44-13-21-23(36)25(38)26(39)30(45-21)48-31(14-33)28(24(37)20(12-32)47-31)46-29(40)16-5-7-17(34)8-6-16/h4-11,20-21,23-26,28,30,32-34,36-39H,12-14H2,1-3H3/b9-4+/t20-,21+,23+,24-,25-,26+,28+,30+,31+/m1/s1
• InChIKey: VOZDDCMEFRAJHD-WMQXZECLSA-N
• XLogP: -1.54
• TPSA: 249.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate?

The IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate (CID 154828245) is [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate.

What is the SMILES notation for [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate?

The canonical SMILES for [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate is COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC.

What is the InChIKey of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate?

The InChIKey is VOZDDCMEFRAJHD-WMQXZECLSA-N. The full InChI is InChI=1S/C31H38O17/c1-41-18-10-15(11-19(42-2)27(18)43-3)4-9-22(35)44-13-21-23(36)25(38)26(39)30(45-21)48-31(14-33)28(24(37)20(12-32)47-31)46-29(40)16-5-7-17(34)8-6-16/h4-11,20-21,23-26,28,30,32-34,36-39H,12-14H2,1-3H3/b9-4+/t20-,21+,23+,24-,25-,26+,28+,30+,31+/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate?

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate has a molecular weight of 682.63 g/mol, XLogP of -1.54, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] 4-hydroxybenzoate is sourced from PubChem (CID 154828245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).